Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology | |
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A | B | C |
---|---|---|
0.25979 | 0.25171 | 0.14780 |
Description | Value | Connectivity | Reference | Comment | |||
---|---|---|---|---|---|---|---|
Atom 1 | Atom 2 | Atom 3 | Atom 4 | ||||
rCC | 1.525 | 1 | 3 | 1976Hellwege(II/7) | |||
rCH | 1.108 | 1 | 2 | 1976Hellwege(II/7) | |||
rCH | 1.100 | 3 | 6 | 1976Hellwege(II/7) | symmetric | ||
rCH | 1.092 | 3 | 9 | 1976Hellwege(II/7) | anti | ||
aCCC | 111.15 | 3 | 1 | 4 | 1976Hellwege(II/7) | ||
aHCC | 109.4 | 2 | 1 | 3 | 1976Hellwege(II/7) | ||
aHCH | 108.5 | 9 | 3 | 10 | 1976Hellwege(II/7) | anti-anti | |
aHCH | 107.9 | 6 | 3 | 9 | 1976Hellwege(II/7) | anti-sym |
Bond Type | Count |
---|---|
H-C | 10 |
C-C | 3 |
Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
C1 | 0.0000 | 0.0000 | 0.3650 |
H2 | 0.0000 | 0.0000 | 1.4730 |
C3 | 0.0000 | 1.4528 | -0.0987 |
C4 | 1.2582 | -0.7264 | -0.0987 |
C5 | -1.2582 | -0.7264 | -0.0987 |
H6 | 0.0000 | 1.4867 | -1.1931 |
H7 | 1.2875 | -0.7433 | -1.1931 |
H8 | -1.2875 | -0.7433 | -1.1931 |
H9 | 0.8941 | 1.9575 | 0.2821 |
H10 | -0.8941 | 1.9575 | 0.2821 |
H11 | 1.2482 | -1.7530 | 0.2821 |
H12 | 2.1422 | -0.2045 | 0.2821 |
H13 | -2.1422 | -0.2045 | 0.2821 |
H14 | -1.2482 | -1.7530 | 0.2821 |
C1 | H2 | C3 | C4 | C5 | H6 | H7 | H8 | H9 | H10 | H11 | H12 | H13 | H14 | |
---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
C1 | 1.1080 | 1.5250 | 1.5250 | 1.5250 | 2.1536 | 2.1536 | 2.1536 | 2.1536 | 2.1536 | 2.1536 | 2.1536 | 2.1536 | 2.1536 | |
H2 | 1.1080 | 2.1403 | 2.1403 | 2.1403 | 3.0526 | 3.0526 | 3.0526 | 2.4595 | 2.4595 | 2.4595 | 2.4595 | 2.4595 | 2.4595 | |
C3 | 1.5250 | 2.1403 | 2.5163 | 2.5163 | 1.0950 | 2.7710 | 2.7710 | 1.0950 | 1.0950 | 3.4613 | 2.7351 | 2.7351 | 3.4613 | |
C4 | 1.5250 | 2.1403 | 2.5163 | 2.5163 | 2.7710 | 1.0950 | 2.7710 | 2.7351 | 3.4613 | 1.0950 | 1.0950 | 3.4613 | 2.7351 | |
C5 | 1.5250 | 2.1403 | 2.5163 | 2.5163 | 2.7710 | 2.7710 | 1.0950 | 3.4613 | 2.7351 | 2.7351 | 3.4613 | 1.0950 | 1.0950 | |
H6 | 2.1536 | 3.0526 | 1.0950 | 2.7710 | 2.7710 | 2.5750 | 2.5750 | 1.7881 | 1.7881 | 3.7722 | 3.1025 | 3.1025 | 3.7722 | |
H7 | 2.1536 | 3.0526 | 2.7710 | 1.0950 | 2.7710 | 2.5750 | 2.5750 | 3.1025 | 3.7722 | 1.7881 | 1.7881 | 3.7722 | 3.1025 | |
H8 | 2.1536 | 3.0526 | 2.7710 | 2.7710 | 1.0950 | 2.5750 | 2.5750 | 3.7722 | 3.1025 | 3.1025 | 3.7722 | 1.7881 | 1.7881 | |
H9 | 2.1536 | 2.4595 | 1.0950 | 2.7351 | 3.4613 | 1.7881 | 3.1025 | 3.7722 | 1.7881 | 3.7273 | 2.4964 | 3.7273 | 4.2845 | |
H10 | 2.1536 | 2.4595 | 1.0950 | 3.4613 | 2.7351 | 1.7881 | 3.7722 | 3.1025 | 1.7881 | 4.2845 | 3.7273 | 2.4964 | 3.7273 | |
H11 | 2.1536 | 2.4595 | 3.4613 | 1.0950 | 2.7351 | 3.7722 | 1.7881 | 3.1025 | 3.7273 | 4.2845 | 1.7881 | 3.7273 | 2.4964 | |
H12 | 2.1536 | 2.4595 | 2.7351 | 1.0950 | 3.4613 | 3.1025 | 1.7881 | 3.7722 | 2.4964 | 3.7273 | 1.7881 | 4.2845 | 3.7273 | |
H13 | 2.1536 | 2.4595 | 2.7351 | 3.4613 | 1.0950 | 3.1025 | 3.7722 | 1.7881 | 3.7273 | 2.4964 | 3.7273 | 4.2845 | 1.7881 | |
H14 | 2.1536 | 2.4595 | 3.4613 | 2.7351 | 1.0950 | 3.7722 | 3.1025 | 1.7881 | 4.2845 | 3.7273 | 2.4964 | 3.7273 | 1.7881 |
squib | reference | DOI |
---|---|---|
1960Lide:1519 | Dr Lide "STRUCTURE OF THE ISOBUTANE MOLECULE - CHANGE OF DIPOLE MOMENT ON ISOTOPIC SUBSTITUTION" J. Chem. Phys. 33(5) 1519-1522, 1960 | 10.1063/1.1731435 |
1976Hellwege(II/7) | Hellwege, KH and AM Hellwege (ed.). Landolt-Bornstein: Group II: Atomic and Molecular Physics Volume 7: Structure Data of Free Polyatomic Molecules. Springer-Verlag. Berlin. 1976. |
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